# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/89e8091d-4e5b-482b-877c-e0558bc942db/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [Ab-initio phonon calculation for CdI2 / P3m1 (156) / materials id 571197](https://mdr.nims.go.jp/datasets/3007da1f-d2b3-40b5-a9b3-36f2875d4c1c) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P3m1" number: 156 Hall_symbol: "P 3 -2\""supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.221592570000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.110796280000000, 3.656006410000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 47.966296389999997 ] # c points: - symbol: Cd # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.321433450000000 ] mass: 112.411000 - symbol: Cd # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.464306930000000 ] mass: 112.411000 - symbol: Cd # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.607126290000000 ] mass: 112.411000 - symbol: Cd # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000100000000 ] mass: 112.411000 - symbol: Cd # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.892812910000000 ] mass: 112.411000 - symbol: Cd # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.178596130000000 ] mass: 112.411000 - symbol: Cd # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.035709410000000 ] mass: 112.411000 - symbol: I # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.143050260000000 ] mass: 126.904470 - symbol: I # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.571576210000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.428765990000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.071260530000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.214145550000000 ] mass: 126.904470 - symbol: I # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.356983760000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.857263520000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.642681260000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.000162150000000 ] mass: 126.904470 - symbol: I # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.785554530000000 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.928366200000000 ] mass: 126.904470 - symbol: I # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.499857880000000 ] mass: 126.904470 - symbol: I # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.714457940000000 ] mass: 126.904470 - symbol: I # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.285889020000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.236877430357994, 0.136761247859960, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.273522496367833, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.020847971914890 ] # c*unit_cell: lattice: - [ 4.221592570000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.110796280000000, 3.656006410000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 47.966296389999997 ] # c points: - symbol: Cd # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.321433450000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.464306930000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.607126290000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000100000000 ] mass: 112.411000 reduced_to: 4 - symbol: Cd # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.892812910000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.178596130000000 ] mass: 112.411000 reduced_to: 6 - symbol: Cd # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.035709410000000 ] mass: 112.411000 reduced_to: 7 - symbol: I # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.143050260000000 ] mass: 126.904470 reduced_to: 8 - symbol: I # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.571576210000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.428765990000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.071260530000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.214145550000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.356983760000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.857263520000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.642681260000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.000162150000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.785554530000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.928366200000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.499857880000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.714457940000000 ] mass: 126.904470 reduced_to: 20 - symbol: I # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.285889020000000 ] mass: 126.904470 reduced_to: 21supercell: lattice: - [ 8.443185140000001, 0.000000000000000, 0.000000000000000 ] # a - [ -4.221592560000000, 7.312012820000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 47.966296389999997 ] # c points: - symbol: Cd # 1 coordinates: [ 0.166666665000000, 0.333333335000000, 0.321433450000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.666666665000000, 0.333333335000000, 0.321433450000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 3 coordinates: [ 0.166666665000000, 0.833333335000000, 0.321433450000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 4 coordinates: [ 0.666666665000000, 0.833333335000000, 0.321433450000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 5 coordinates: [ 0.166666665000000, 0.333333335000000, 0.464306930000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.666666665000000, 0.333333335000000, 0.464306930000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 7 coordinates: [ 0.166666665000000, 0.833333335000000, 0.464306930000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 8 coordinates: [ 0.666666665000000, 0.833333335000000, 0.464306930000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 9 coordinates: [ 0.333333335000000, 0.166666665000000, 0.607126290000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.833333335000000, 0.166666665000000, 0.607126290000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 11 coordinates: [ 0.333333335000000, 0.666666665000000, 0.607126290000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 12 coordinates: [ 0.833333335000000, 0.666666665000000, 0.607126290000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 13 coordinates: [ 0.333333335000000, 0.166666665000000, 0.750000100000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 14 coordinates: [ 0.833333335000000, 0.166666665000000, 0.750000100000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 15 coordinates: [ 0.333333335000000, 0.666666665000000, 0.750000100000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 16 coordinates: [ 0.833333335000000, 0.666666665000000, 0.750000100000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 17 coordinates: [ 0.166666665000000, 0.333333335000000, 0.892812910000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 18 coordinates: [ 0.666666665000000, 0.333333335000000, 0.892812910000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 19 coordinates: [ 0.166666665000000, 0.833333335000000, 0.892812910000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 20 coordinates: [ 0.666666665000000, 0.833333335000000, 0.892812910000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 21 coordinates: [ 0.166666665000000, 0.333333335000000, 0.178596130000000 ] mass: 112.411000 reduced_to: 21 - symbol: Cd # 22 coordinates: [ 0.666666665000000, 0.333333335000000, 0.178596130000000 ] mass: 112.411000 reduced_to: 21 - symbol: Cd # 23 coordinates: [ 0.166666665000000, 0.833333335000000, 0.178596130000000 ] mass: 112.411000 reduced_to: 21 - symbol: Cd # 24 coordinates: [ 0.666666665000000, 0.833333335000000, 0.178596130000000 ] mass: 112.411000 reduced_to: 21 - symbol: Cd # 25 coordinates: [ 0.166666665000000, 0.333333335000000, 0.035709410000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 26 coordinates: [ 0.666666665000000, 0.333333335000000, 0.035709410000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 27 coordinates: [ 0.166666665000000, 0.833333335000000, 0.035709410000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 28 coordinates: [ 0.666666665000000, 0.833333335000000, 0.035709410000000 ] mass: 112.411000 reduced_to: 25 - symbol: I # 29 coordinates: [ 0.333333335000000, 0.166666665000000, 0.143050260000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 30 coordinates: [ 0.833333335000000, 0.166666665000000, 0.143050260000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 31 coordinates: [ 0.333333335000000, 0.666666665000000, 0.143050260000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 32 coordinates: [ 0.833333335000000, 0.666666665000000, 0.143050260000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 33 coordinates: [ 0.166666665000000, 0.333333335000000, 0.571576210000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.666666665000000, 0.333333335000000, 0.571576210000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 35 coordinates: [ 0.166666665000000, 0.833333335000000, 0.571576210000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 36 coordinates: [ 0.666666665000000, 0.833333335000000, 0.571576210000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 37 coordinates: [ 0.333333335000000, 0.166666665000000, 0.428765990000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.833333335000000, 0.166666665000000, 0.428765990000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 39 coordinates: [ 0.333333335000000, 0.666666665000000, 0.428765990000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 40 coordinates: [ 0.833333335000000, 0.666666665000000, 0.428765990000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.071260530000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 42 coordinates: [ 0.500000000000000, 0.000000000000000, 0.071260530000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 43 coordinates: [ 0.000000000000000, 0.500000000000000, 0.071260530000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 44 coordinates: [ 0.500000000000000, 0.500000000000000, 0.071260530000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.214145550000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 46 coordinates: [ 0.500000000000000, 0.000000000000000, 0.214145550000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 47 coordinates: [ 0.000000000000000, 0.500000000000000, 0.214145550000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 48 coordinates: [ 0.500000000000000, 0.500000000000000, 0.214145550000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.356983760000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.500000000000000, 0.000000000000000, 0.356983760000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.000000000000000, 0.500000000000000, 0.356983760000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.500000000000000, 0.500000000000000, 0.356983760000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 53 coordinates: [ 0.333333335000000, 0.166666665000000, 0.857263520000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 54 coordinates: [ 0.833333335000000, 0.166666665000000, 0.857263520000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 55 coordinates: [ 0.333333335000000, 0.666666665000000, 0.857263520000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 56 coordinates: [ 0.833333335000000, 0.666666665000000, 0.857263520000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.642681260000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 58 coordinates: [ 0.500000000000000, 0.000000000000000, 0.642681260000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 59 coordinates: [ 0.000000000000000, 0.500000000000000, 0.642681260000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 60 coordinates: [ 0.500000000000000, 0.500000000000000, 0.642681260000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 61 coordinates: [ 0.333333335000000, 0.166666665000000, 0.000162150000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 62 coordinates: [ 0.833333335000000, 0.166666665000000, 0.000162150000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 63 coordinates: [ 0.333333335000000, 0.666666665000000, 0.000162150000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 64 coordinates: [ 0.833333335000000, 0.666666665000000, 0.000162150000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.785554530000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.785554530000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.785554530000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.785554530000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.928366200000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.928366200000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.928366200000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.928366200000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.499857880000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.499857880000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.499857880000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.499857880000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 77 coordinates: [ 0.166666665000000, 0.333333335000000, 0.714457940000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 78 coordinates: [ 0.666666665000000, 0.333333335000000, 0.714457940000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 79 coordinates: [ 0.166666665000000, 0.833333335000000, 0.714457940000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 80 coordinates: [ 0.666666665000000, 0.833333335000000, 0.714457940000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 81 coordinates: [ 0.333333335000000, 0.166666665000000, 0.285889020000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 82 coordinates: [ 0.833333335000000, 0.166666665000000, 0.285889020000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 83 coordinates: [ 0.333333335000000, 0.666666665000000, 0.285889020000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 84 coordinates: [ 0.833333335000000, 0.666666665000000, 0.285889020000000 ] mass: 126.904470 reduced_to: 81born_effective_charge:- # 1 (Cd) - [ 3.039125060000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.039125060000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.691192990000000 ]- # 2 (Cd) - [ 3.021674710000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.021674710000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.683244680000000 ]- # 3 (Cd) - [ 3.034797530000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.034797530000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.691817770000000 ]- # 4 (Cd) - [ 3.021719410000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.021719410000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.683066830000000 ]- # 5 (Cd) - [ 3.034591760000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.034591760000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.692064590000000 ]- # 6 (Cd) - [ 3.039056960000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.039056960000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.691605390000000 ]- # 7 (Cd) - [ 3.038977150000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.038977150000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.691831320000000 ]- # 8 (I) - [ -1.519911600000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.519911600000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.845195660000000 ]- # 9 (I) - [ -1.502852490000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.502852490000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.835635290000000 ]- # 10 (I) - [ -1.530811970000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.530811970000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.845162690000000 ]- # 11 (I) - [ -1.520010150000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.520010150000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.846449950000000 ]- # 12 (I) - [ -1.520096570000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.520096570000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.846386410000000 ]- # 13 (I) - [ -1.520216030000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.520216030000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.846342900000000 ]- # 14 (I) - [ -1.502849300000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.502849300000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.835829690000000 ]- # 15 (I) - [ -1.520927420000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.520927420000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.847933550000000 ]- # 16 (I) - [ -1.519619080000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.519619080000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.845441520000000 ]- # 17 (I) - [ -1.500668860000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.500668860000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.845956760000000 ]- # 18 (I) - [ -1.520571760000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.520571760000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.848352080000000 ]- # 19 (I) - [ -1.500658050000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.500658050000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.845906210000000 ]- # 20 (I) - [ -1.530803620000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.530803620000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.845359150000000 ]- # 21 (I) - [ -1.519945740000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.519945740000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.844871700000000 ]dielectric_constant: - [ 6.053255360000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.053255360000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.844922150000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0337319200000000, 0.0000001100000000, 0.0003393300000000 ] - [ 0.0114465400000000, 0.0000007900000000, 0.0003456900000000 ] - 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